Viscosity of heavy n-alkanes and diffusion of gases therein based on molecular dynamics simulations and empirical correlations

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autor(en): Makrodimitri ZA, Heller A, Koller TM, Rausch MH, Fleys MSH, Bos ANR, van der Laan GP, Fröba AP, Economou IG
Zeitschrift: Journal of Chemical Thermodynamics
Verlag: Elsevier
Jahr der Veröffentlichung: 2015
Band: 91
Seitenbereich: 101-107
ISSN: 0021-9614
Sprache: Englisch


Abstract


The viscosity of pure n-alkanes and n-alkane mixtures was studied by molecular dynamics (MD) simulations using the Green-Kubo method. n-Alkane molecules were modeled based on the Transferable Potential for Phase Equilibria (TraPPE) united atom force field. MD simulations at constant number of molecules or particles, volume and temperature (NVT) were performed for n-C-8 up to n-C-96 at different temperatures as well as for binary and six-component n-alkane mixtures which are considered as prototypes for the hydrocarbon wax produced during the Gas-To-Liquid (GTL) Fischer-Tropsch process. For the pure n-alkanes, good agreement between our simulated viscosities and existing experimental data was observed. In the case of the n-alkane mixtures, the composition dependence of viscosity was examined. The simulated viscosity results were compared with literature empirical correlations. Moreover, a new macroscopic empirical correlation for the calculation of self-diffusion coefficients of hydrogen, carbon monoxide, and water in n-alkanes and mixtures of n-alkanes was developed by combining viscosity and self-diffusion coefficient values in n-alkanes. The correlation was compared with the simulation data and an average absolute deviation (AAD) of 11.3% for pure n-alkanes and 14.3% for n-alkane mixtures was obtained. (C) 2015 Elsevier Ltd. All rights reserved.



FAU-Autoren / FAU-Herausgeber

Fröba, Andreas Paul Prof. Dr.-Ing.
Lehrstuhl für Advanced Optical Technologies - Thermophysical Properties
Heller, Andreas
Professur für Advanced Optical Technologies - Thermophysical Properties
Koller, Thomas Manfred Dr.-Ing.
Professur für Advanced Optical Technologies - Thermophysical Properties
Rausch, Michael Heinrich Dr.-Ing.
Lehrstuhl für Technische Thermodynamik


Zusätzliche Organisationseinheit(en)
Erlangen Graduate School in Advanced Optical Technologies


Zitierweisen

APA:
Makrodimitri, Z.A., Heller, A., Koller, T.M., Rausch, M.H., Fleys, M.S.H., Bos, A.N.R.,... Economou, I.G. (2015). Viscosity of heavy n-alkanes and diffusion of gases therein based on molecular dynamics simulations and empirical correlations. Journal of Chemical Thermodynamics, 91, 101-107. https://dx.doi.org/10.1016/j.jct.2015.07.026

MLA:
Makrodimitri, Zoi A., et al. "Viscosity of heavy n-alkanes and diffusion of gases therein based on molecular dynamics simulations and empirical correlations." Journal of Chemical Thermodynamics 91 (2015): 101-107.

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Zuletzt aktualisiert 2018-11-08 um 03:00